Molecule card · MolClass #52294
864057
864057: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 864057Mitochondrial Fusion · compound_name
- MolClass ID
- 52294
- InChIKey
- APRGBLOXXLPHPL-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c3cnc(N)nc3(c2ccc(cc2(O))OCC(=C)C)
- Standard InChI
- InChI=1S/C21H21N3O3/c1-13(2)12-27-16-8-9-17(19(25)10-16)20-18(11-23-21(22)24-20)14-4-6-15(26-3)7-5-14/h4-11,25H,1,12H2,2-3H3,(H2,22,23,24)
- Stored Murcko scaffold
- n1cnc(-c2ccccc2)c(c1)-c3ccccc3
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
- 49648617#32987
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.411 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.499
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Mitochondrial Fusion
Dataset #19 · 864057